1. Field Of The Invention
The present invention relates to a process for the estimation and development of proposed chemical polymeric or copolymeric materials or substances. In particular, this invention utilizes chemical kinetics, statistical thermodynamics and molecular mechanics, including experimental information, in the creation of a more exacting molecular model.
2. Description Of The Related Art
In the art of modeling polymers, a set of current techniques involve the use of molecular mechanics or molecular dynamics. Both methods have proven to be very useful in accounting for the conformational energetics and properties of polymer molecules. These methods are based on the premise that a molecule can be simulated by empirical transferable energy functions that represent bond stretching, bending, and twisting as well as more distant non-bonded or steric interactions. Electrostatic forces are included when appropriate. A stable conformation is found as a minima in the total energy function. This process has reached a high state of development and has had many successes. See Sorensen, R. A., Liau, W. B., Boyd, R. H., "Prediction of Polymer Structures and Properties", Macromolecules, 21, 194-199, 1988. However, in contrast to the handful of stable minima found in small molecules, which are usually indicative of compounds used in the pharmaceutical or agricultural chemical industries, large polymer molecules have a great number of such "stable minima". Consequently, prior art modeling techniques were unable to effectively model large and complex polymers.
Moreover, except for a few crystalline homopolymers, past polymer modeling approaches have always divorced the specific chemical molecular structure, such as atom connectivity and atomic coordinates of the polymer, from the chemical calculations. It is both important and desirable to include information about the chemical molecular structure because a large class of commercial polymers contain more than one monomer type. These polymers are often prepared with great regard for the intrinsic differences in the reaction kinetics of the various monomers.
It is an object of the present invention to provide a process for modeling polymers which would be effective for large molecules overcoming the "multiple stable minima" problem, as well as combining the specific chemical molecular structure in the calculation of physical and chemical properties. These large molecules are polymeric or copolymeric substances or materials which can be used in plastics, packaging materials, optical disk materials, barrier membranes, adhesives, viscosity improvers, dispersants, electronic chemicals, coatings, or synthetic biopolymers. Examples of plastics include polymer blend compatibilizers, high-temperature plastics, thermoplastic, elastomeric, amorphous, crystalline or liquid crystalline polymers, polymer blends, and barrier membranes for bio-separation materials. FIG. 1 is a computer generated three-dimensionally folded full molecular structure using the process of the instant invention. All atoms are included for an atactic methyl methacrylate (MMA) chain, the main constituent in PLEXIGLAS.RTM., a polymer sold by Rohm & Haas Company.
Additional objects and advantages of the invention will be set forth in the description which follows, and in part will be obvious from the description, or may be learned by practice of the invention. The objects and advantages of the invention may be realized and obtained by means of the instrumentalities and combinations particularly pointed out in the appended claims.